[(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C29H34N2O3S — CID 167269822

IUPAC[(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccccc1-c1ccc([C@@H]2C(CO)N3CCCCN(S(=O)(=O)c4ccccc4C)C[C@@H]23)cc1
InChIInChI=1S/C29H34N2O3S/c1-21-9-3-5-11-25(21)23-13-15-24(16-14-23)29-26-19-30(17-7-8-18-31(26)27(29)20-32)35(33,34)28-12-6-4-10-22(28)2/h3-6,9-16,26-27,29,32H,7-8,17-20H2,1-2H3/t26-,27?,29-/m0/s1
InChIKeyTXSXAPMYKOCYKG-QGWOSTIUSA-N
MW490.67 g/mol
LogP4.58
Rot. Bonds5

About [(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 167269822) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is [(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID167269822
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name[(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccccc1-c1ccc([C@@H]2C(CO)N3CCCCN(S(=O)(=O)c4ccccc4C)C[C@@H]23)cc1
InChIInChI=1S/C29H34N2O3S/c1-21-9-3-5-11-25(21)23-13-15-24(16-14-23)29-26-19-30(17-7-8-18-31(26)27(29)20-32)35(33,34)28-12-6-4-10-22(28)2/h3-6,9-16,26-27,29,32H,7-8,17-20H2,1-2H3/t26-,27?,29-/m0/s1
InChIKeyTXSXAPMYKOCYKG-QGWOSTIUSA-N
XLogP4.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 122651326
[(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135209504
[(8R,9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 122651324
[(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668813
[(8R,9S,10S)-6-(4-fluorophenyl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667471
[(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135209513
[(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666823
[(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135213062
[2-[4-[(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]phenyl]methanol
CID 135209522
[(8S,9R,10S)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666517
[(9R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanamine
CID 135209568
4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol
CID 167269803

Frequently Asked Questions

What is the IUPAC name of [(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 167269822) is [(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1ccccc1-c1ccc([C@@H]2C(CO)N3CCCCN(S(=O)(=O)c4ccccc4C)C[C@@H]23)cc1.
What is the InChIKey of [(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is TXSXAPMYKOCYKG-QGWOSTIUSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-21-9-3-5-11-25(21)23-13-15-24(16-14-23)29-26-19-30(17-7-8-18-31(26)27(29)20-32)35(33,34)28-12-6-4-10-22(28)2/h3-6,9-16,26-27,29,32H,7-8,17-20H2,1-2H3/t26-,27?,29-/m0/s1.
What are the key properties of [(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 490.67 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 167269822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).